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Research Paper | Physics | India | Volume 12 Issue 8, August 2023

Quantum Chemical Analysis of 4-Styryltriphenylamine Blue Dopant: Insights from Density Functional Theory and AIM Theory

S. Palanisamy | K. Selvaraju

Abstract: The structural and molecular orbital analysis of 4-Styryltriphenylamine blue dopant molecule by using quantum chemical calculations have been carried out with density functional theory (DFT) and united with AIM theory. The basis sets of HF, B3LYP and B3PW91 methods were used to the geometrical parameters, bond topological analysis and electrostatic transport properties of the molecules are studied. The characterized of the molecule have been analyzed to charge density and energy density. The variation of atomic charges of the molecule has been compared to different optimized basis sets. The HOMO-LUMO gap of the molecule are calculated from different basis sets. These calculated values have been compared with the density of states spectrum (DOS). The ESP is depleted absolutely about the N-atoms and the charge accumulated of the molecule. The appreciative of the blue dopant 4-Styryltriphenylamine moleculeis very useful for further a design of high efficiency, low cost and stability of OLEDs.

Keywords: OLED, AIM charge, HLG, ESP, DOS

Edition: Volume 12 Issue 8, August 2023,

Pages: 2227 - 2238